N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide

C23H21ClN2O6 — CID 31837720

IUPACN'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)NNC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C23H21ClN2O6/c24-18-11-15(12-20-22(18)30-10-4-9-29-20)13-21(27)25-26-23(28)19-8-7-17(32-19)14-31-16-5-2-1-3-6-16/h1-3,5-8,11-12H,4,9-10,13-14H2,(H,25,27)(H,26,28)
InChIKeyGWQVBQQQXHXXFE-UHFFFAOYSA-N
MW456.88 g/mol
LogP3.68
Rot. Bonds6

About N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide

N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide (PubChem CID 31837720) has the molecular formula C23H21ClN2O6 and a molecular weight of 456.88 g/mol. Its IUPAC name is N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
PubChem CID31837720
Molecular FormulaC23H21ClN2O6
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC NameN'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)NNC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C23H21ClN2O6/c24-18-11-15(12-20-22(18)30-10-4-9-29-20)13-21(27)25-26-23(28)19-8-7-17(32-19)14-31-16-5-2-1-3-6-16/h1-3,5-8,11-12H,4,9-10,13-14H2,(H,25,27)(H,26,28)
InChIKeyGWQVBQQQXHXXFE-UHFFFAOYSA-N
XLogP3.68
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-chlorophenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9219836
N'-[2-(4-hydroxyphenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 78822023
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55445995
N'-[2-(2-methylphenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 18204877
N'-(2,4-dichloro-5-fluorobenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 46656994
N'-[2-(3,4-dimethoxyphenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9219844
N'-(2-methoxyacetyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31466053
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
N'-(4-phenoxybutanoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837131
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
N'-[2-(4-ethylphenoxy)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 26717724

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The IUPAC name of N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide (CID 31837720) is N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The canonical SMILES for N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NNC(=O)c1ccc(COc2ccccc2)o1.
What is the InChIKey of N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
The InChIKey is GWQVBQQQXHXXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6/c24-18-11-15(12-20-22(18)30-10-4-9-29-20)13-21(27)25-26-23(28)19-8-7-17(32-19)14-31-16-5-2-1-3-6-16/h1-3,5-8,11-12H,4,9-10,13-14H2,(H,25,27)(H,26,28).
What are the key properties of N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide?
N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide has a molecular weight of 456.88 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide is sourced from PubChem (CID 31837720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).